(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide

C14H22N2O3S2 — CID 166832178

IUPAC(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide
SMILESCN[C@@H](CS)C(=O)NCCCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C14H22N2O3S2/c1-11-5-3-6-12(9-11)21(18,19)8-4-7-16-14(17)13(10-20)15-2/h3,5-6,9,13,15,20H,4,7-8,10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyWPTSTCLGGHBXJM-ZDUSSCGKSA-N
MW330.48 g/mol
LogP0.79
Rot. Bonds8

About (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide

(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide (PubChem CID 166832178) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide
PubChem CID166832178
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide
SMILESCN[C@@H](CS)C(=O)NCCCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C14H22N2O3S2/c1-11-5-3-6-12(9-11)21(18,19)8-4-7-16-14(17)13(10-20)15-2/h3,5-6,9,13,15,20H,4,7-8,10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyWPTSTCLGGHBXJM-ZDUSSCGKSA-N
XLogP0.79
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide (CID 166832178) is (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide is CN[C@@H](CS)C(=O)NCCCS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide?
The InChIKey is WPTSTCLGGHBXJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-11-5-3-6-12(9-11)21(18,19)8-4-7-16-14(17)13(10-20)15-2/h3,5-6,9,13,15,20H,4,7-8,10H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide?
(2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide has a molecular weight of 330.48 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methylamino)-N-[3-(3-methylphenyl)sulfonylpropyl]-3-sulfanylpropanamide is sourced from PubChem (CID 166832178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).